Documentation
Documentation can be found at https://pysktb.readthedocs.io
Features
- Generate s,p,d interactions in any given lattice
- Total energy for insulators and semimetals
- Specify range of interaction with more then Nearest neibghor
- Spin Polarized calculations
- Spin orbit coupling (only for p orbitals as of now)
- Plot orbital weighted colorplots
- Integration with pymatgen structres
- JIT optimized with numba
- Parallelization on kpoints
Installation
pip install pysktb
Examples
Example usage shown in examples.ipynb
- 1D chain of sp (example of 1D topological Crystiline insulator SSH)
- with orbital projection on s
- Graphene and band colorplot in BZ
- Intrinsic Spin-Orbit-Coupling Rashba effect in Halide Perovskites
-
Buckled antimony Sb
-
Low buckled Sb Surface states with SOC - Topological Crystalline Insulator
Optimized
Features to be added
- Complete pymatgen integration (high on priority)
- Berry phase calculation (high on priority) already implemented need to interface
-
Parallelization on kpoints and orbitals.
scipy sparse matrix optimized
- Spin Orbit Coupling for d,f
- Bogoliubov-de-Gennes (BdG) solutions for the given system for Superconductivity
- Interface with ASE structures
- Create finite structures and slabs for Topological calculations within the code (requires pymatgen right now)
- Greens function DOS
- Convert all operations to sympy, so that one can output analytical Tightbinding matrix elements for ease of access
- Low energy k.p hamiltonian from sympy
Citation
If you are using the code, please consider citing it with the followig bib
@misc{https://doi.org/10.5281/zenodo.4311595,
doi = {10.5281/ZENODO.4311595},
url = {https://zenodo.org/record/4311595},
author = {Radha, Santosh Kumar},
title = {santoshkumarradha/pysktb: Tightbinding Electronic structure codes},
publisher = {Zenodo},
year = {2020},
copyright = {Open Access}
}
License
MIT